GENERAL INFO

Title: 000137415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.457657244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0135 -1.8748 0.0720 2.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8831 -65.1004 -70.6691 -3.1799 0.9013 -0.3945

JOB |

Energies

Energy Value Units
SCF Done: -746.457682968 Eh
Zero-point correction 0.163507 Eh
Thermal correction to Energy 0.171993 Eh
Thermal correction to Enthalpy 0.172937 Eh
Thermal correction to Gibbs Free Energy 0.129641 Eh
Sum of electronic and zero-point Energies -746.294176 Eh
Sum of electronic and thermal Energies -746.285690 Eh
Sum of electronic and thermal Enthalpies -746.284746 Eh
Sum of electronic and thermal Free Energies -746.328042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 1.9608 -0.1052 2.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9354 -63.9047 -70.6806 3.5321 -0.6298 -0.5222

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